Spektraris NMR
Withajardins B
Common Name: Withajardins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O8/c1-22-12-16(17(35-21(22)31)13-24(22,3)32)27(34)10-9-26(33)15-11-20-28(36-20)19(30)6-5-18(29)25(28,4)14(15)7-8-23(26,27)2/h5-6,14-17,19-20,30,32-34H,7-13H2,1-4H3/t14-,15+,16?,17+,19-,20+,22-,23-,24-,25-,26+,27-,28+/m0/s1
InChIKey: InChIKey=BVFBNOGBUHPKMV-HRMZMLPHSA-N
Formula: C28H38O8
Molecular Weight: 502.597593
Exact Mass: 502.256668
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Luis, J.G., Echeverri, F., Quinones, W., Gonzalez, A.G., Torres, F., Cardona, G., Archbold, R., Perales, A. Tetrahedron (1994) 50, 1217-26
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 201.64 |
| 2 (CH) | 131.28 |
| 3 (CH) | 145.06 |
| 4 (CH) | 68.59 |
| 5 (C) | 63.01 |
| 6 (CH) | 59.22 |
| 7 (CH2) | 24.91 |
| 8 (CH) | 33.32 |
| 9 (CH) | 36.81 |
| 10 (C) | 47.07 |
| 11 (CH2) | 19.33 |
| 12 (CH2) | 25.24 |
| 13 (C) | 49.95 |
| 14 (C) | 85.09 |
| 15 (CH2) | 32.11 |
| 16 (CH2) | 35.93 |
| 17 (C) | 84.18 |
| 18 (CH3) | 18.51 |
| 19 (CH3) | 16.1 |
| 20 (CH) | 41.96 |
| 21 (CH2) | 26 |
| 22 (CH) | 76.46 |
| 23 (CH2) | 40.83 |
| 24 (C) | 69.55 |
| 25 (C) | 47.27 |
| 26 (C) | 177.15 |
| 27 (CH3) | 14.46 |
| 28 (CH3) | 27.68 |
